Tolerance of Intrinsic Defects in PbS Quantum Dots

被引：54

作者：

Zherebetskyy, Danylo ^{[1
]}

Zhang, Yingjie ^{[1
,2
]}

Salmeron, Miguel ^{[1
]}

Wang, Lin-Wang ^{[1
]}

机构：

[1] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA

[2] Univ Calif Berkeley, Appl Sci & Technol Grad Program, Berkeley, CA 94720 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2015年 / 6卷 / 23期

关键词：

TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; NANOCRYSTAL SOLIDS; GAP STATES; BASIS-SET; DEVICE; STABILITY; SURFACE; METALS; FILMS;

D O I：

10.1021/acs.jpclett.5b02202

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Colloidal quantum dots exhibit various defects and deviations from ideal structures due to kinetic processes, although their band gap frequently remains open and clean. In this Letter, we computationally investigate intrinsic defects in a real-size PbS quantum dot passivated with realistic Cl-ligands. We show that the colloidal intrinsic defects are ionic in nature. Unlike previous computational results, we find that even nonideal, atomically nonstoichiometric quantum dots have a clean band gap without in-gap-states provided that quantum dots satisfy electronic stoichiometry.

引用

页码：4711 / 4716

页数：6

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